Tocoretinate
PubChem CID: 5282180
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Tocoretinate, tretinoin tocoferil, 40516-48-1, Tocopheryl retinoate, 40516-49-2, Tretinoin tocoferil [INN], UNII-CTD060B1SS, dl-alpha-TocopherylRetinoate, CTD060B1SS, d-alpha-Tocopheryl Retinoate, dl-alpha-Tocopheryl Retinoate, Tretinoin tocoferil (JAN), 0WN694NBMM, NCGC00181354-01, [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate, DTXSID6046923, CHEBI:32240, L300, olcenon, TRETINOIN TOCOFERIL [JAN], Toco-retinoate, (+-)-(2R*)-2,5,7,8-Tetramethyl-2-((4R*,8R*)-4,8,12-trimethyltridecyl)-6-chromanyl retinoate, AC1NQZMB, alpha-Tocopheryl retinoate, UNII-0WN694NBMM, Tocorretinate, L-300, N-021, TOCORETINATE [MI], TOCORETINATE [JAN], SCHEMBL668391, CHEMBL262520, DTXCID4026923, RIQIJXOWVAHQES-UNAKLNRMSA-N, .ALPHA.-TOCOPHERYL RETINOATE, Tox21_112812, AC-790, TRETINOIN TOCOFERIL [WHO-DD], AKOS015961939, D-.ALPHA.-TOCOPHEROL RETINOATE, D-.ALPHA.-TOCOPHERYL RETINOATE, [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-yl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate, N021, CAS-40516-48-1, D01516, RETINOIC ACID .ALPHA.-TOCOPHERYL ESTER [MI], Q27114835, (+/-)-(2R*)-2,5,7,8-TETRAMETHYL-2-((4R*,8R*)-4,8,12-TRIMETHYLTRIDECYL)-6-CHROMANYL RETINOATE, (2E,4E,6E,8E)-((R)-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)chroman-6-yl) 3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-enyl)nona-2,4,6,8-tetraenoate, (R)-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)chroman-6-yl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoate, Retinoic Acid (2R)-3,4-Dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-yl Ester, [2R-[2R*(4R*,8R*)]]-Retinoic Acid 3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl Ester, d-a-Tocopherol Retinoate, a-Tocopheryl Retinoate, RETINOIC ACID, (2R)-3,4-DIHYDRO-2,5,7,8-TETRAMETHYL-2-((4R,8R)-4,8,12-TRIMETHYLTRIDECYL)-2H-1-BENZOPYRAN-6-YL ESTER, RETINOIC ACID, (2R)-3,4-DIHYDRO-2,5,7,8-TETRAMETHYL-2-((4R,8R)-4,8,12-TRIMETHYLTRIDECYL)-2H-1-BENZOPYRAN-6-YL ESTER, (+/-)-, RETINOIC ACID, 3,4-DIHYDRO-2,5,7,8-TETRAMETHYL-2-(4,8,12-TRIMETHYLTRIDECYL)-2H-1-BENZOPYRAN-6-YL ESTER, (2R*(4R*,8R*))-(+/-)-, Retinoic acid, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-yl ester, (2R-(2R*(4R*,8R*)))- |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P25094 |
| Iupac Name | [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate |
| Prediction Hob | 0.0 |
| Xlogp | 16.9 |
| Molecular Formula | C49H76O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RIQIJXOWVAHQES-UNAKLNRMSA-N |
| Fcsp3 | 0.6530612244897959 |
| Logs | -8.138 |
| Rotatable Bond Count | 19.0 |
| Logd | 8.472 |
| Compound Name | Tocoretinate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 712.579 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 712.579 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 713.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -13.771377415384615 |
| Inchi | InChI=1S/C49H76O3/c1-34(2)19-14-20-35(3)21-15-22-36(4)25-17-31-49(13)32-29-43-42(10)46(40(8)41(9)47(43)52-49)51-45(50)33-38(6)24-16-23-37(5)27-28-44-39(7)26-18-30-48(44,11)12/h16,23-24,27-28,33-36H,14-15,17-22,25-26,29-32H2,1-13H3/b24-16+,28-27+,37-23+,38-33+/t35-,36-,49-/m1/s1 |
| Smiles | CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)OC2=C(C3=C(C(=C2C)C)O[C@](CC3)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)/C)/C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all